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Quality evaluation of tandem mass spectral libraries
Herbert Oberacher1, Wolfgang Weinmann, Sebastian Dresen
1Institute of Legal Medicine, Innsbruck Medical University, Innsbruck, Austria. herbert.oberacher@i-med.ac.at
Analytical and Bioanalytical Chemistry
|March 4, 2011
Summary
This study evaluated two tandem mass spectral libraries for compound identification. The MSforID library demonstrated superior reliability and transferability across different mass spectrometers, enhancing its utility in research.
Area of Science:
- Analytical Chemistry
- Spectroscopy
Background:
- Tandem mass spectral libraries are crucial for identifying unknown compounds in fields like metabolomics and toxicology.
- Recent advancements in library reliability and transferability have increased their acceptance in scientific research.
Purpose of the Study:
- To thoroughly evaluate the match reliability of the MSforID and Weinmann tandem mass spectral libraries.
- To compare the performance of these libraries using various experimental setups and instruments.
Main Methods:
- Three experiments were conducted involving library self-matching, cross-matching, and matching across different mass spectrometric instruments.
- Nearly 13,000 tandem mass spectra were analyzed using the MSforID search algorithm for spectral matching.
Main Results:
- Both libraries generally enable sensitive and specific compound identification.
- The MSforID library showed more reliable matches when using higher mass accuracy data (QqTOF vs. QTrap).
- The MSforID library proved highly transferable to various tandem mass spectrometers, including "tandem-in-time" instruments, due to its broad collision energy coverage.
Conclusions:
- The MSforID library offers superior reliability and transferability for compound identification using tandem mass spectrometry.
- Its ability to accommodate diverse collision energy settings makes it a versatile tool for various analytical applications.
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